SCS-C001087

cladosporacid E

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Hydroxy fatty acids

Chemical Structure

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Source Information

Cladosporium cladosporioides (deep-sea fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species Cladosporium cladosporioides

Shankou

DOI: 10.1002/mrc.4659 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

200.2 Da

Threshold ≤ 500

ALogP

0.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H16O4

Molecular Weight:

200.2300 Da

SMILES:

O=C(O)/C=C/C=C/CCCC(O)CO

InChIKey:

                        UKEJNPOKFAQIRU-KPMZXABDSA-N
                        
                    

InChI:

InChI=1S/C10H16O4/c11-8-9(12)6-4-2-1-3-5-7-10(13)14/h1,3,5,7,9,11-12H,2,4,6,8H2,(H,13,14)/b3-1+,7-5+

Calculated Properties

ALogP:

0.707 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001087

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Hydroxy fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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